dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C18H19N3O4S — CID 14566763

IUPACdimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H19N3O4S/c1-8-13(16(22)24-3)15(14(9(2)19-8)17(23)25-4)10-5-6-11-12(7-10)21-18(26)20-11/h5-7,15,19H,1-4H3,(H2,20,21,26)
InChIKeyCAVUNRRYEDCYII-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.81
Rot. Bonds3

About dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14566763) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14566763
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namedimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H19N3O4S/c1-8-13(16(22)24-3)15(14(9(2)19-8)17(23)25-4)10-5-6-11-12(7-10)21-18(26)20-11/h5-7,15,19H,1-4H3,(H2,20,21,26)
InChIKeyCAVUNRRYEDCYII-UHFFFAOYSA-N
XLogP2.81
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14566763) is dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CAVUNRRYEDCYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-8-13(16(22)24-3)15(14(9(2)19-8)17(23)25-4)10-5-6-11-12(7-10)21-18(26)20-11/h5-7,15,19H,1-4H3,(H2,20,21,26).
What are the key properties of dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14566763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).